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	hartrees
Energy at 0K	-308.737614
Energy at 298.15K	-308.749191
Nuclear repulsion energy	245.631143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3876	3701	0.00
2	A_g	3057	2919	0.00
3	A_g	2985	2850	0.00
4	A_g	1537	1467	0.00
5	A_g	1500	1432	0.00
6	A_g	1470	1404	0.00
7	A_g	1384	1321	0.00
8	A_g	1269	1211	0.00
9	A_g	1119	1069	0.00
10	A_g	1072	1023	0.00
11	A_g	1047	1000	0.00
12	A_g	356	340	0.00
13	A_g	334	319	0.00
14	A_u	3121	2980	71.54
15	A_u	3018	2881	116.74
16	A_u	1322	1262	2.53
17	A_u	1222	1166	3.49
18	A_u	943	900	2.63
19	A_u	757	723	0.60
20	A_u	280	267	248.83
21	A_u	95	91	18.19
22	A_u	79	76	1.54
23	B_g	3099	2959	0.00
24	B_g	3018	2882	0.00
25	B_g	1312	1253	0.00
26	B_g	1288	1230	0.00
27	B_g	1182	1129	0.00
28	B_g	813	776	0.00
29	B_g	276	263	0.00
30	B_g	155	148	0.00
31	B_u	3876	3701	38.26
32	B_u	3065	2926	58.95
33	B_u	2985	2850	117.14
34	B_u	1540	1470	7.95
35	B_u	1509	1440	3.49
36	B_u	1468	1402	17.67
37	B_u	1304	1245	103.82
38	B_u	1206	1151	29.63
39	B_u	1108	1058	206.61
40	B_u	1011	965	5.03
41	B_u	519	495	38.24
42	B_u	133	127	5.92

Atom	x (Å)	y (Å)	z (Å)
O1	1.503	2.639	0.000
O2	-1.503	-2.639	0.000
C3	1.503	1.226	0.000
C4	-1.503	-1.226	0.000
C5	0.062	0.759	0.000
C6	-0.062	-0.759	0.000
H7	2.418	2.937	0.000
H8	-2.418	-2.937	0.000
H9	-0.436	1.184	0.878
H10	-0.436	1.184	-0.878
H11	0.436	-1.184	0.878
H12	0.436	-1.184	-0.878
H13	-2.020	-0.823	-0.885
H14	-2.020	-0.823	0.885
H15	2.020	0.823	-0.885
H16	2.020	0.823	0.885

	O1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		6.0738	1.4130	4.8963	2.3688	3.7407	0.9616	6.8161	2.5784	2.5784	4.0647	4.0647	5.0178	5.0178	2.0851	2.0851
O2	6.0738		4.8963	1.4130	3.7407	2.3688	6.8161	0.9616	4.0647	4.0647	2.5784	2.5784	2.0851	2.0851	5.0178	5.0178
C3	1.4130	4.8963		3.8794	1.5149	2.5276	1.9400	5.7184	2.1291	2.1291	2.7778	2.7778	4.1705	4.1705	1.1011	1.1011
C4	4.8963	1.4130	3.8794		2.5276	1.5149	5.7184	1.9400	2.7778	2.7778	2.1291	2.1291	1.1011	1.1011	4.1705	4.1705
C5	2.3688	3.7407	1.5149	2.5276		1.5223	3.2081	4.4503	1.0954	1.0954	2.1640	2.1640	2.7604	2.7604	2.1492	2.1492
C6	3.7407	2.3688	2.5276	1.5149	1.5223		4.4503	3.2081	2.1640	2.1640	1.0954	1.0954	2.1492	2.1492	2.7604	2.7604
H7	0.9616	6.8161	1.9400	5.7184	3.2081	4.4503		7.6077	3.4620	3.4620	4.6559	4.6559	5.8829	5.8829	2.3260	2.3260
H8	6.8161	0.9616	5.7184	1.9400	4.4503	3.2081	7.6077		4.6559	4.6559	3.4620	3.4620	2.3260	2.3260	5.8829	5.8829
H9	2.5784	4.0647	2.1291	2.7778	1.0954	2.1640	3.4620	4.6559		1.7560	2.5229	3.0738	3.1056	2.5565	3.0445	2.4819
H10	2.5784	4.0647	2.1291	2.7778	1.0954	2.1640	3.4620	4.6559	1.7560		3.0738	2.5229	2.5565	3.1056	2.4819	3.0445
H11	4.0647	2.5784	2.7778	2.1291	2.1640	1.0954	4.6559	3.4620	2.5229	3.0738		1.7560	3.0445	2.4819	3.1056	2.5565
H12	4.0647	2.5784	2.7778	2.1291	2.1640	1.0954	4.6559	3.4620	3.0738	2.5229	1.7560		2.4819	3.0445	2.5565	3.1056
H13	5.0178	2.0851	4.1705	1.1011	2.7604	2.1492	5.8829	2.3260	3.1056	2.5565	3.0445	2.4819		1.7704	4.3619	4.7075
H14	5.0178	2.0851	4.1705	1.1011	2.7604	2.1492	5.8829	2.3260	2.5565	3.1056	2.4819	3.0445	1.7704		4.7075	4.3619
H15	2.0851	5.0178	1.1011	4.1705	2.1492	2.7604	2.3260	5.8829	3.0445	2.4819	3.1056	2.5565	4.3619	4.7075		1.7704
H16	2.0851	5.0178	1.1011	4.1705	2.1492	2.7604	2.3260	5.8829	2.4819	3.0445	2.5565	3.1056	4.7075	4.3619	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	C5	107.956	O1	C3	H15	111.458
O1	C3	H16	111.458	O2	C4	C6	107.956
O2	C4	H13	111.458	O2	C4	H14	111.458
C3	O1	H7	108.055	C3	C5	C6	112.657
C3	C5	H9	108.235	C3	C5	H10	108.235
C4	O2	H8	108.055	C4	C6	C5	112.657
C4	C6	H11	108.235	C4	C6	H12	108.235
C5	C3	H15	109.468	C5	C3	H16	109.468
C5	C6	H11	110.465	C5	C6	H12	110.465
C6	C4	H13	109.468	C6	C4	H14	109.468
C6	C5	H9	110.465	C6	C5	H10	110.465
H9	C5	H10	106.559	H11	C6	H12	106.559
H13	C4	H14	107.015	H15	C3	H16	107.015

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)

using model chemistry: B1B95/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.551
2	O	-0.551
3	C	0.029
4	C	0.029
5	C	-0.237
6	C	-0.237
7	H	0.315
8	H	0.315
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127
13	H	0.095
14	H	0.095
15	H	0.095
16	H	0.095

	x	y	z
x	8.036	1.149	0.000
y	1.149	8.348	0.000
z	0.000	0.000	6.472

<r²>	282.572
(<r²>)^1/2	16.810

All results from a given calculation for C4H10O2 (1,4-Butanediol)

using model chemistry: B1B95/6-31G**

States and conformations

All results from a given calculation for C₄H₁₀O₂ (1,4-Butanediol)